Author: bugman
Date: Sun Mar 23 15:33:19 2008
New Revision: 5193
URL: http://svn.gna.org/viewcvs/relax?rev=5193&view=rev
Log:
Shifted the grid size print out to the test_grid_size() method.
Modified:
1.3/specific_fns/model_free/mf_minimise.py
Modified: 1.3/specific_fns/model_free/mf_minimise.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/mf_minimise.py?rev=5193&r1=5192&r2=5193&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/mf_minimise.py (original)
+++ 1.3/specific_fns/model_free/mf_minimise.py Sun Mar 23 15:33:19 2008
@@ -463,7 +463,7 @@
self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc,
constraints=constraints, verbosity=verbosity, sim_index=sim_index)
- def grid_search_config(self, num_params, spin=None, spin_id=None,
lower=None, upper=None, inc=None, scaling_matrix=None):
+ def grid_search_config(self, num_params, spin=None, spin_id=None,
lower=None, upper=None, inc=None, scaling_matrix=None, verbosity=1):
"""Configure the grid search.
@param num_params: The number of parameters in the model.
@@ -478,12 +478,15 @@
@keyword upper: The upper bounds of the grid search
which must be equal to the
number of parameters in the model.
@type upper: array of numbers
- @keyword inc: The increments for each dimension of the
space for the grid search.
- The number of elements in the array must
equal to the number of
- parameters in the model.
+ @keyword inc: The increments for each dimension of the
space for the grid
+ search. The number of elements in the
array must equal to the
+ number of parameters in the model.
@type inc: array of int
@keyword scaling_matrix: The diagonal, square scaling matrix.
@type scaling_matrix: numpy diagonal matrix
+ @keyword verbosity: A flag specifying the amount of
information to print. The
+ higher the value, the greater the
verbosity.
+ @type verbosity: int
"""
# Make sure that the length of the parameter array is > 0.
@@ -513,7 +516,7 @@
# Minimisation options for diffusion tensor parameters.
if param_set == 'diff' or param_set == 'all':
# Get the diffusion tensor specific configuration.
- m = self.grid_search_config_diff(min_options, inc, m)
+ m = self.grid_search_config_diff(min_options, inc, m,
verbosity=verbosity)
# Model-free parameters (residue specific parameters).
if param_set != 'diff':
@@ -533,7 +536,7 @@
m = self.grid_search_config_spin(min_options, spin, inc, m)
# Test if the grid is too large.
- self.test_grid_size(min_options)
+ self.test_grid_size(min_options, verbosity=verbosity)
# Complete the grid search configuration.
self.grid_search_config_fin(min_options, lower, upper,
scaling_matrix)
@@ -858,38 +861,6 @@
if not hasattr(spin, 'relax_data') or not hasattr(spin,
'relax_error'):
continue
- # Parameter vector and diagonal scaling.
- if min_algor == 'back_calc':
- # Create the initial parameter vector.
- param_vector = self.assemble_param_vector(spin=spin)
-
- # Diagonal scaling.
- scaling_matrix = None
-
- else:
- # Create the initial parameter vector.
- param_vector = self.assemble_param_vector(spin=spin,
sim_index=sim_index)
-
- # The number of parameters.
- num_params = len(param_vector)
-
- # Diagonal scaling.
- scaling_matrix = self.assemble_scaling_matrix(num_params,
param_set=param_set, spin=spin, scaling=scaling)
- if len(scaling_matrix):
- param_vector = dot(inv(scaling_matrix), param_vector)
-
- # Configure the grid search.
- if match('^[Gg]rid', min_algor):
- min_options = self.grid_search_config(num_params, spin=spin,
lower=lower, upper=upper, inc=inc, scaling_matrix=scaling_matrix)
-
- # Scaling of values for the set function.
- if match('^[Ss]et', min_algor):
- min_options = dot(inv(scaling_matrix), min_options)
-
- # Linear constraints.
- if constraints:
- A, b = self.linear_constraints(num_params,
param_set=param_set, spin=spin, scaling_matrix=scaling_matrix)
-
# Print out.
if verbosity >= 1:
# Individual spin stuff.
@@ -899,8 +870,38 @@
string = "Fitting to spin " + `spin_id`
print "\n\n" + string
print len(string) * '~'
- if match('^[Gg]rid', min_algor):
- print "Unconstrained grid search size: " + `grid_size` +
" (constraints may decrease this size).\n"
+
+ # Parameter vector and diagonal scaling.
+ if min_algor == 'back_calc':
+ # Create the initial parameter vector.
+ param_vector = self.assemble_param_vector(spin=spin)
+
+ # Diagonal scaling.
+ scaling_matrix = None
+
+ else:
+ # Create the initial parameter vector.
+ param_vector = self.assemble_param_vector(spin=spin,
sim_index=sim_index)
+
+ # The number of parameters.
+ num_params = len(param_vector)
+
+ # Diagonal scaling.
+ scaling_matrix = self.assemble_scaling_matrix(num_params,
param_set=param_set, spin=spin, scaling=scaling)
+ if len(scaling_matrix):
+ param_vector = dot(inv(scaling_matrix), param_vector)
+
+ # Configure the grid search.
+ if match('^[Gg]rid', min_algor):
+ min_options = self.grid_search_config(num_params, spin=spin,
lower=lower, upper=upper, inc=inc, scaling_matrix=scaling_matrix)
+
+ # Scaling of values for the set function.
+ if match('^[Ss]et', min_algor):
+ min_options = dot(inv(scaling_matrix), min_options)
+
+ # Linear constraints.
+ if constraints:
+ A, b = self.linear_constraints(num_params,
param_set=param_set, spin=spin, scaling_matrix=scaling_matrix)
# Initialise the iteration counter and function, gradient, and
Hessian call counters.
iter_count = 0
@@ -1212,16 +1213,26 @@
return relax_data, relax_error, equations, param_types,
param_values, r, csa, num_frq, frq, num_ri, remap_table, noe_r1_table,
ri_labels, num_params, xh_unit_vectors, diff_type, diff_params
- def test_grid_size(self, min_options):
+ def test_grid_size(self, min_options, verbosity=1):
"""Test the size of the grid search.
@param min_options: The grid search configuration.
@type min_options: list
+ @keyword verbosity: A flag specifying the amount of information to
print. The higher the
+ value, the greater the verbosity.
+ @type verbosity: int
@raises RelaxError: If the grid size corresponds to a long int.
"""
+ # Determine the grid size.
grid_size = 1
for i in xrange(len(min_options)):
grid_size = grid_size * min_options[i][0]
+
+ # Print out.
+ if verbosity >= 1:
+ print "Unconstrained grid search size: " + `grid_size` + "
(constraints may decrease this size).\n"
+
+ # Too big.
if type(grid_size) == long:
raise RelaxError, "A grid search of size " + `grid_size` + " is
too large."
r5193 - /1.3/specific_fns/model_free/mf_minimise.py